2-ヨード-5-ニトロ安息香酸

2-Iodo-5-nitrobenzoic acid

HCID 3848745CAS 19230-50-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1I
InChIKey: JSSFIFUXHORXJX-UHFFFAOYSA-N
分子式: C7H4INO4
平均分子量: 293.02 g/mol
単同位体質量: 292.91851

名称と識別子

優先名称: 2-Iodo-5-nitrobenzoic acid
IUPAC: 2-iodo-5-nitrobenzoic acid
現地名: 2-ヨード-5-ニトロ安息香酸
英語名: 2-Iodo-5-nitrobenzoic acid
分子式: C7H4INO4
分子量: 293.02

名称と別名

2-Iodo-5-nitrobenzoic acid19230-50-3DTXSID10397276RefChem:87665DTXCID40348135886-519-0Benzoic acid, 2-iodo-5-nitro-2-iodo-5-nitro-benzoic acidMFCD002342565-nitro-2-iodobenzoic acid2-iodo-5-nitro benzoic acidSCHEMBL3550116

名称をさらに表示

2-ヨード-5-ニトロ安息香酸Benzoic acid,2-iodo-5-nitro-

DS-16219SY040815CS-00411222-Iodo-5-nitrobenzoicacidAC-907/250046102-Iodo-5-nitrobenzoic acid, 97%SBB062750TD1238

データベース識別子

CAS: 19230-50-3
PubChem CID: 3848745
DTXSID: DTXSID10397276
EC Number: 886-519-0
Nikkaji: J2.238.284E

物性

構造計算による物性

XLogP: 1.9
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 197 · 197-198 °C
沸点: 394.2 · 394.2±37.0 °C(Predicted)
比重(密度): 2.156 · 2.156±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 2.16 · 2.16±0.10(Predicted)
InChI: InChI=1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: JSSFIFUXHORXJX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1I

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用2-iodo-5-nitrobenzoic acid is a useful reactant for the synthesis of 2-Arylquinazolines and Tetracyclic Isoindolo[1,2-a]quinazoline.

上流・下流製品情報

上流原料

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